6-hydroxy-5-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid

C9H12O4 — CID 69469724

IUPAC6-hydroxy-5-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCOC1(C)C=CC=C(C(=O)O)C1O
InChIInChI=1S/C9H12O4/c1-9(13-2)5-3-4-6(7(9)10)8(11)12/h3-5,7,10H,1-2H3,(H,11,12)
InChIKeyXGJMSJQERODBOU-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.33
Rot. Bonds2

About 6-hydroxy-5-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid

6-hydroxy-5-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 69469724) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 6-hydroxy-5-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-hydroxy-5-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid
PubChem CID69469724
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name6-hydroxy-5-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCOC1(C)C=CC=C(C(=O)O)C1O
InChIInChI=1S/C9H12O4/c1-9(13-2)5-3-4-6(7(9)10)8(11)12/h3-5,7,10H,1-2H3,(H,11,12)
InChIKeyXGJMSJQERODBOU-UHFFFAOYSA-N
XLogP0.33
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 6-hydroxy-5-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid (CID 69469724) is 6-hydroxy-5-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 6-hydroxy-5-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 6-hydroxy-5-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid is COC1(C)C=CC=C(C(=O)O)C1O.
What is the InChIKey of 6-hydroxy-5-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is XGJMSJQERODBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-9(13-2)5-3-4-6(7(9)10)8(11)12/h3-5,7,10H,1-2H3,(H,11,12).
What are the key properties of 6-hydroxy-5-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid?
6-hydroxy-5-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 184.19 g/mol, XLogP of 0.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-methoxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 69469724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).